The Theoretical Study On The Transformation Between Isomers Of C₃₆O And C₆₀O And The Stone-Wales Transformation In C₃₆

The study of fullerene oxides has played an important role in fullerene science. C60O has been the subject of extensive experimental and theoretical study. The synthesis of C36-D6h fullerene has raised many researchers to focus mainly on smaller fullerenes. The interactions between an oxygen atom and C60-Ih cage and between an oxygen atom and C36-D6h cage have been studied in this dissertation. At the same time the transition of the D6h isomer to D2d isomer of C36 fullerene via Stone-Wales transformation has been studied.(1) The Stone-Wales transformation between C36-D6h and C36-D2d was studied. And we got the positive and negative reaction activation energy of the Stone-Wales transformation.(2) The interaction between an oxygen atom and the C36-D6h cage by means of the potential energy surface (PES) has been studied. The positions of stationary points and saddle points were shown in PES. At the same time the transformation between the isomers of C36O has been studied.(3) The interaction between an oxygen atom and the C60-Ih cage by means of the potential energy surface (PES) has been studied. The positions of stationary points and saddle points were shown in PES. We reported the detailed mechanism of the rearrangement between two isomers of C60O.